CID 744791

4-oxo-4-(quinolin-8-ylamino)butanoic acid

Structural Information

Molecular Formula
C13H12N2O3
SMILES
C1=CC2=C(C(=C1)NC(=O)CCC(=O)O)N=CC=C2
InChI
InChI=1S/C13H12N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)10/h1-5,8H,6-7H2,(H,15,16)(H,17,18)
InChIKey
JZXREPGLYAITDP-UHFFFAOYSA-N
Compound name
4-oxo-4-(quinolin-8-ylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

244.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 152.4
[M+Na]+ 267.07402 159.0
[M-H]- 243.07752 154.1
[M+NH4]+ 262.11862 168.2
[M+K]+ 283.04796 155.8
[M+H-H2O]+ 227.08206 145.0
[M+HCOO]- 289.08300 172.8
[M+CH3COO]- 303.09865 192.6
[M+Na-2H]- 265.05947 158.8
[M]+ 244.08425 152.4
[M]- 244.08535 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe